How To Install mpqc3 on Debian 10
Introduction
In this tutorial we learn how to install mpqc3 on Debian 10.
What is mpqc3
mpqc3 is:
MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.
It can compute energies and gradients for the following methods:
- Hartree-Fock (HF)
- Density Functional Theory (DFT)
- Second-order Moeller-Plesset pertubation theory (MP2)
Additionally, it can compute energies for the following methods:
- Local MP2 (LMP2)
- Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
- Explicitly-correlated density-fitted coupled-cluster singles doubles (DF-CCSD-F12)
- Explicitly-correlated density-fitted coupled-cluster singles doubles with perturbative triples (DF-CCSD(T)-F12)
- Explicitly-correlated density-fitted complete active space SCF (DF-CASSCF-F12)
- Explicitly-correlated density-fitted multi-reference configuration interaction (DF-MRCI-F12)
It also includes an internal coordinate geometry optimizer.
There are three methods to install mpqc3 on Debian 10. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.
Install mpqc3 Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install mpqc3 using apt-get by running the following command:
sudo apt-get -y install mpqc3
Install mpqc3 Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install mpqc3 using apt by running the following command:
sudo apt -y install mpqc3
Install mpqc3 Using aptitude
If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Debian. Update apt database with aptitude using the following command.
sudo aptitude update
After updating apt database, We can install mpqc3 using aptitude by running the following command:
sudo aptitude -y install mpqc3
How To Uninstall mpqc3 on Debian 10
To uninstall only the mpqc3 package we can use the following command:
sudo apt-get remove mpqc3
Uninstall mpqc3 And Its Dependencies
To uninstall mpqc3 and its dependencies that are no longer needed by Debian 10, we can use the command below:
sudo apt-get -y autoremove mpqc3
Remove mpqc3 Configurations and Data
To remove mpqc3 configuration and data from Debian 10 we can use the following command:
sudo apt-get -y purge mpqc3
Remove mpqc3 configuration, data, and all of its dependencies
We can use the following command to remove mpqc3 configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge mpqc3
Dependencies
mpqc3 have the following dependencies:
References
Summary
In this tutorial we learn how to install mpqc3 package on Debian 10 using different package management tools: apt, apt-get and aptitude.
